Variable-temperature studies of the 4-isopropylphenol crystal structure from X-ray diffraction. Comparison of thermal expansion and molecular dynamics with spectroscopic results

2002 ◽  
Vol 58 (4) ◽  
pp. 684-689 ◽  
Author(s):  
Grażyna Wójcik ◽  
Jolanta Holband
Keyword(s):  
Thermal Expansion ◽  
Inelastic Neutron Scattering ◽  
Variable Temperature ◽  
Normal Modes ◽  
Low Frequency ◽  
Inelastic Neutron ◽  
X Ray Diffraction ◽  
X Ray ◽  
Thermal Expansion Coefficients ◽  
Scattering Spectra

Crystalline 4-isopropylphenol, C9H12O, an optically non-linear material, was studied by X-ray diffraction in order to determine its structure at several temperatures in the 95–300 K range. The thermal expansion coefficients have been calculated from the lattice parameters' dependence on temperature. The rigid-body analysis of the anisotropic displacement parameters including the correlation with the internal motion of large amplitude provided the values of the molecular translation and libration tensors at the temperatures studied and was used to characterize the torsional motion of the isopropyl group. The calculated normal modes and internal torsion frequency were compared with the wave numbers at the maximum of bands in the low-frequency Raman scattering, FTIR and inelastic neutron scattering spectra.

scholarly journals An examination of the thermal expansion of urea using high-resolution variable-temperature X-ray powder diffraction

2005 ◽  
Vol 38 (6) ◽  
pp. 1038-1039 ◽  
Author(s):  
Robert Hammond ◽  
Klimentina Pencheva ◽  
Kevin J. Roberts ◽  
Patricia Mougin ◽  
Derek Wilkinson
Keyword(s):  
Thermal Expansion ◽  
High Resolution ◽  
Variable Temperature ◽  
X Ray Diffraction ◽  
Polymorphic Transformations ◽  
X Ray ◽  
Thermal Expansion Coefficients ◽  
Cell Dimensions ◽  
Expansion Coefficients ◽  
Unit Cell Dimensions

Variable-temperature high-resolution capillary-mode powder X-ray diffraction is used to assess changes in unit-cell dimensions as a function of temperature over the range 188–328 K. No evidence was found for any polymorphic transformations over this temperature range and thermal expansion coefficients for urea were found to be αa= (5.27 ± 0.26) × 10−5 K−1and αc= (1.14 ± 0.057) × 10−5 K−1.

Using Variable Temperature Powder X-ray Diffraction To Determine the Thermal Expansion Coefficient of Solid MgO

2007 ◽  
Vol 84 (5) ◽  
pp. 818 ◽  
Author(s):  
Nicholas C. Corsepius ◽  
Thomas C. DeVore ◽  
Barbara A. Reisner ◽  
Deborah L. Warnaar
Keyword(s):  
Thermal Expansion ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Variable Temperature ◽  
X Ray Diffraction ◽  
X Ray

The crystal structure and thermal expansion of the CCl4 adduct of Dianin's compound

1990 ◽  
Vol 68 (8) ◽  
pp. 1352-1356 ◽  
Author(s):  
Walter Abriel ◽  
André Du Bois ◽  
Marek Zakrzewski ◽  
Mary Anne White
Keyword(s):  
Crystal Structure ◽  
Thermal Expansion ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Thermal Expansion Coefficients ◽  
Expansion Coefficients ◽  
Dianin's Compound

The crystal structure of the title compound has been determined by single crystal X-ray diffraction data collected at 293 K, and refined to a final Rw of 0.057. The crystals are rhombohedral, space group [Formula: see text], with a = 27.134(8) Å, c = 10.933(2) Å, and Z = 18. The mole ratio of Dianin's compound (4-p-hydroxyphenyl-2,2,4-trimethylchroman) to CCl4 is 6:1. The guest molecules are disordered. X-ray powder diffraction was carried out in the temperature range from 10 to 300 K. From this, the thermal expansion coefficients for the a- and c-axes and the volume have been determined. Keywords: thermal expansion, crystal structure, clathrate.

Structure and Thermal Expansion Behavior of Dy2-xGdxMo4O15 Solid Solution

2008 ◽  
Vol 368-372 ◽  
pp. 1665-1667
Author(s):  
M.M. Wu ◽  
X.L. Xiao ◽  
Y.Z. Cheng ◽  
J. Peng ◽  
D.F. Chen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
Thermal Expansion ◽  
Monoclinic Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Thermal Expansion Coefficients ◽  
Expansion Behavior ◽  
Expansion Coefficients ◽  
Cell Volumes

A new series of solid solutions Dy2-xGdxMo4O15 (x = 0.0-0.9) were prepared. These compounds all crystallize in monoclinic structure with space group P21/c. The lattice parameters a, b, c and unit cell volumes V increase almost linearly with increasing gadolinium content. The intrinsic thermal expansion coefficients of Dy2-xGdxMo4O15 (x = 0.0 and 0.25) were obtained in the temperature range of 25 to 500°C with high-temperature X-ray diffraction. The correlation between thermal expansion and crystal structure was discussed.

scholarly journals Desolvation process in the flexible metal–organic framework [Cu(Me-4py-trz-ia)], adsorption of dihydrogen and related structure responses

CrystEngComm ◽  
2019 ◽  
Vol 21 (43) ◽  
pp. 6523-6535 ◽  
Author(s):  
Oliver Erhart ◽  
Peter A. Georgiev ◽  
Harald Krautscheid
Keyword(s):  
Structural Changes ◽  
Inelastic Neutron Scattering ◽  
Metal Organic Framework ◽  
Inelastic Neutron ◽  
Adsorption Behaviour ◽  
X Ray Diffraction ◽  
X Ray ◽  
Metal Organic ◽  
Flexible Metal ◽  
Dft Modelling

Structural changes and the unusual H2 adsorption behaviour of a Cu2+-based MOF were studied by X-ray diffraction in combination with DFT modelling and by inelastic neutron scattering.

Variable-Temperature Microcrystal X-ray Diffraction Studies of Negative Thermal Expansion in the Pure Silica Zeolite IFR

2001 ◽  
Vol 123 (23) ◽  
pp. 5453-5459 ◽  
Author(s):  
Luis A. Villaescusa ◽  
Philip Lightfoot ◽  
Simon J. Teat ◽  
Russell E. Morris
Keyword(s):  
Thermal Expansion ◽  
Variable Temperature ◽  
Negative Thermal Expansion ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pure Silica

X-ray diffraction, inelastic neutron scattering (INS) and infrared (IR) studies on 2:1 hexamethylbenzene (HMB)–tetracyanoethylene (TCNE) complex

2006 ◽  
Vol 327 (2-3) ◽  
pp. 311-318 ◽  
Author(s):  
A. Pawlukojć ◽  
W. Sawka-Dobrowolska ◽  
G. Bator ◽  
L. Sobczyk ◽  
E. Grech ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ir Studies

Crystal structure and thermal expansion of hexakis(phenylthio)benzene and its CBr4 clathrate

1995 ◽  
Vol 73 (4) ◽  
pp. 513-521 ◽  
Author(s):  
Darek Michalski ◽  
Mary Anne White ◽  
Pradip K. Bakshi ◽  
T. Stanley Cameron ◽  
Ian Swainson
Keyword(s):  
Crystal Structure ◽  
Thermal Expansion ◽  
Neutron Powder Diffraction ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Temperature Range ◽  
Thermal Expansion Coefficients ◽  
Expansion Coefficients

The crystal structures of hexakis(phenylthio)benzene (HPTB) and its CBr4 clathrate have been determined by single crystal X-ray diffraction data collected at T = 18 °C and refined to final Rw of 0.036 and 0.047, respectively. Pure HPTB is triclinic, space group [Formula: see text] (No. 2), with a = 9.589(2) Å, b = 10.256(1) Å, c = 10.645(2) Å, α = 68.42(1)°, β = 76.92(2)°, γ = 65.52(1)°, and Z = 1. The CBr4 clathrate of HPTB is rhombohedral, space group [Formula: see text] (No. 148), with a = 14.327(4) Å, b = 20.666(8) Å, and Z = 3. The host–guest mole ratio of HPTB–CBr4 is 1:2. Neutron powder diffraction was carried out on powders of both compounds in the temperature range 25 K < T < 295 K. Thermal expansion coefficients were determined for HPTB and HPTB–CBr4 over this temperature range. Keywords: thermal expansion, crystal structure, clathrate.

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